2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate

C₁₉H₂₅NO₇ — CID 123206070

About 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate

2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate (PubChem CID 123206070) has the molecular formula C₁₉H₂₅NO₇ and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate.

Molecular Properties

• Compound Name: 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
• PubChem CID: 123206070
• Molecular Formula: C₁₉H₂₅NO₇
• Molecular Weight: 379.41 g/mol
• Exact Mass: 379.16
• IUPAC Name: 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate
• SMILES: C=CC(=O)OCCNC(O)OC(COC(=O)C=C)COc1cccc(C)c1
• InChI: InChI=1S/C19H25NO7/c1-4-17(21)24-10-9-20-19(23)27-16(13-26-18(22)5-2)12-25-15-8-6-7-14(3)11-15/h4-8,11,16,19-20,23H,1-2,9-10,12-13H2,3H3
• InChIKey: UZSPIKPQRYTSPJ-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.41
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?

The IUPAC name of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate (CID 123206070) is 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate.

What is the SMILES notation for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?

The canonical SMILES for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate is C=CC(=O)OCCNC(O)OC(COC(=O)C=C)COc1cccc(C)c1.

What is the InChIKey of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?

The InChIKey is UZSPIKPQRYTSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO7/c1-4-17(21)24-10-9-20-19(23)27-16(13-26-18(22)5-2)12-25-15-8-6-7-14(3)11-15/h4-8,11,16,19-20,23H,1-2,9-10,12-13H2,3H3.

What are the key properties of 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate?

2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate has a molecular weight of 379.41 g/mol, XLogP of 1.08, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[hydroxy-[1-(3-methylphenoxy)-3-prop-2-enoyloxypropan-2-yl]oxymethyl]amino]ethyl prop-2-enoate is sourced from PubChem (CID 123206070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123206070 — identifiers, structure, computed properties (public domain)

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